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硅酸盐学报 2013

金属离子掺杂改性纳米TiO2的能带结构及其光催化性能

刘子传,郑经堂,赵东风,吴明铂

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Abstract:

为了研究纳米TiO2金属离子掺杂的改性机理，使用MaterialsStudio软件的Dmol3模块分别对Fe3+、Ag+、Pt4+、La3+4种金属离子掺杂纳米TiO2的能带结构进行分析。分子模拟表明，金属离子掺杂使TiO2的禁带宽度、Fermi能级和禁带偏移发生变化，影响了TiO2的光催化性能。光催化反应表明，Ag+掺杂后TiO2的禁带宽度为1.09eV、Fermi能级为–0.294eV、禁带向下偏移0.28eV，纳米TiO2光催化剂对聚乙二醇模拟废水的处理效果最好。

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